2 compounds in matrix
4 best compound-target hits listed
4 targets
• Combined reverse-docking score = 65% normalized docking-score estimator + 35% interaction-fingerprint component.
• When a native ligand exists for an experiment, the interaction-fingerprint component is driven by similarity to the native contact/H-bond pattern.
• When no native ligand exists, the interaction-fingerprint component falls back to contact richness within the experiment (normalized contacts and H-bonds).
Compounds × targets matrix
Each cell shows the best combined reverse-docking score found for that compound on that target. Blank cells mean no imported pose passed the current filters.
Best compound-target hits
The score column is the combined reverse-docking score. The next two columns expose its components: normalized score-estimator and interaction fingerprint.
| Compound | Target | Experiment | Combined | Score part | IFP part | IFP mode | Metric | Dock score | Inter norm | Contacts | HB | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Z49733996 [H]N(/N=C\c1cc(OC)ccc1O)C(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1 |
T08 native IFP available |
T08 dockmulti_91311c650f2e_T08 |
0.854 | 1.000 | 0.582 | native_similarity | final_rank_score | -30.9983 | -1.09386 | 16 | 7 | Pose |
| Z49733996 [H]N(/N=C\c1cc(OC)ccc1O)C(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1 |
T20 native IFP available |
T20 dockmulti_91311c650f2e_T20 |
0.831 | 1.000 | 0.517 | native_similarity | final_rank_score | -17.2138 | -0.604482 | 10 | 4 | Pose |
| Z49733996 [H]N(/N=C/c1cc(OC)ccc1O)C(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1 |
T11 native IFP available |
T11 dockmulti_91311c650f2e_T11 |
0.830 | 1.000 | 0.513 | native_similarity | final_rank_score | -17.6105 | -0.808912 | 18 | 2 | Pose |
| Z49733996 [H]N(/N=C\c1cc(OC)ccc1O)C(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1 |
T07 native IFP available |
T07 dockmulti_91311c650f2e_T07 |
0.778 | 1.000 | 0.365 | native_similarity | final_rank_score | -27.0539 | -0.96518 | 15 | 3 | Pose |